/GSH GSH-H_tt_099_OptFreq

Title:	/GSH GSH-H_tt_099_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302380
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_099_OptFreq
N	-1.853342	1.898412	2.502505
H	-1.399254	2.778787	2.330881
C	-2.596535	1.721718	3.723809
H	-2.933262	2.690368	4.091272
C	-1.844110	1.024316	4.846316
O	-0.779173	0.453636	4.772677
C	-1.566993	0.852206	1.706942
C	-0.810934	1.139409	0.403677
O	-1.900435	-0.294185	1.986579
N	-0.015465	-0.036996	0.139043
H	-0.114655	1.967997	0.533407
C	-1.808241	1.459675	-0.716514
H	-0.512945	-0.905088	0.028417
H	-2.531475	0.646370	-0.810817
H	-2.366075	2.362228	-0.465361
O	-2.541557	1.104319	5.973704
H	-2.070535	0.631394	6.673524
H	-3.488075	1.119950	3.532900
S	-1.035634	1.612305	-2.338650
H	-0.219686	2.628360	-2.032741
C	1.341743	-0.016647	0.010278
O	1.991491	1.004476	-0.081278
C	1.999537	-1.371509	0.206619
H	1.257251	-2.173364	0.202121
H	2.687052	-1.559283	-0.617433
C	2.806838	-1.377792	1.522736
H	3.769007	-0.894105	1.358906
H	3.017506	-2.411962	1.801962
C	2.188164	-0.656424	2.733918
H	2.747568	-0.947073	3.625556
N	0.757046	-1.014570	2.985310
H	0.178200	-0.908210	2.142466
H	0.664122	-1.972995	3.314013
C	2.256429	0.869531	2.670242
O	1.286811	1.574154	2.765325
O	3.511182	1.278920	2.569007
H	3.523900	2.241219	2.472387
H	0.301635	-0.377892	3.675838

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.440535
N1	C7	1.345163
N1	H2	1.005341
C3	C5	1.520702
C3	H18	1.092435
C3	H4	1.089356
C5	O16	1.328095
C5	O6	1.210450
C7	C8	1.533822
C7	O9	1.226211
C8	C12	1.533629
C8	N10	1.444552
C8	H11	1.090042
N10	C21	1.363454
N10	H13	1.006632
C12	S19	1.803203
C12	H14	1.092440
C12	H15	1.090348
O16	H17	0.967092
S19	H20	1.338551
C21	C23	1.518846
C21	O22	1.213774
C23	C26	1.544001
C23	H24	1.092694
C23	H25	1.089494
C26	C29	1.539510
C26	H28	1.091721
C26	H27	1.089295
C29	C34	1.528808
C29	N31	1.496518
C29	H30	1.091984
N31	H38	1.043833
N31	H32	1.027989
N31	H33	1.017477
C34	O36	1.323727
C34	O35	1.202370
O36	H37	0.967221

Total SCF energy

	Value	Units
Total Energy	-1406.24356271	Eh
Nuclear Repulsion	1944.16771445	Eh
Electronic Energy	-3350.41127716	Eh
One Electron Energy	-5772.57989700	Eh
Two Electron Energy	2422.16861984	Eh
Potential Energy	-2806.92621713	Eh
Kinetic Energy	1400.68265442	Eh
Virial Ratio	2.00397014
Dispersion correction	-0.084073877	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.26683	-1.76065	0.50618
y	-6.03893	4.81858	-1.22036
z	1.13758	1.35223	2.48981
μ [Debye]			7.16438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24356271	Eh
Final Single Point Energy	-1406.33304616
Nuclear Repulsion	1944.16771445	Eh
Zero point vibrational energy	0.31070106	Eh
Dispersion correction	-0.084073877	Eh


Total enthalpy	-1405.99757339	Eh
Final Gibbs free energy	-1406.06276151	Eh

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